ChemSpider 2D Image | CHEMBRDG-BB 5137841 | C19H17NO2

CHEMBRDG-BB 5137841

  • Molecular FormulaC19H17NO2
  • Average mass291.344 Da
  • Monoisotopic mass291.125916 Da
  • ChemSpider ID543799

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Carbazol-1-one, 2,3,4,9-tetrahydro-9-methyl-6-phenoxy- [ACD/Index Name]
299405-79-1 [RN]
9-Methyl-6-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-1-on [German] [ACD/IUPAC Name]
9-Methyl-6-phenoxy-2,3,4,9-tetrahydro-1H-carbazol-1-one [ACD/IUPAC Name]
9-Méthyl-6-phénoxy-2,3,4,9-tétrahydro-1H-carbazol-1-one [French] [ACD/IUPAC Name]
9-methyl-6-phenoxy-3,4-dihydro-2H-carbazol-1-one
CHEMBRDG-BB 5137841
9-Methyl-6-phenoxy-2,3,4,9-tetrahydro-carbazol-1-one

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CBDivE_012392 [DBID]
ChemDiv3_002379 [DBID]
EU-0074320 [DBID]
ZINC00282314 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 487.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 248.9±27.3 °C
Index of Refraction: 1.641
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1259.42
ACD/KOC (pH 5.5): 5763.68
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1259.42
ACD/KOC (pH 7.4): 5763.68
Polar Surface Area: 31 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 238.1±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-008  (Modified Grain method)
    Subcooled liquid VP: 8.01E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.4396
       log Kow used: 5.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0805 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.727E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.26  (KowWin est)
  Log Kaw used:  -7.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.962
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9303
   Biowin2 (Non-Linear Model)     :   0.9545
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4219  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4186  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3644
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000107 Pa (8.01E-007 mm Hg)
  Log Koa (Koawin est  ): 12.962
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  2.25 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.504 
       Mackay model           :  0.692 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.5472 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.607 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.598 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.765E+004
      Log Koc:  4.442 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.514 (BCF = 326.6)
       log Kow used: 5.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.056E+006  hours   (8.568E+004 days)
    Half-Life from Model Lake : 2.243E+007  hours   (9.347E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              84.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.67  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00529         1.21         1000       
   Water     7.16            900          1000       
   Soil      64.4            1.8e+003     1000       
   Sediment  28.4            8.1e+003     0          
     Persistence Time: 2.3e+003 hr

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